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3-[5-(3-propyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
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ChemBase ID:
340135
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Molecular Formular:
C18H20N6O
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Molecular Mass:
336.391
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Monoisotopic Mass:
336.16985929
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SMILES and InChIs
SMILES:
N1(C(=O)c2[nH]nc(c2)CCC)C(c2c([nH]cn2)CC1)c1cnccc1
Canonical SMILES:
CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1c1cccnc1)nc[nH]2
InChI:
InChI=1S/C18H20N6O/c1-2-4-13-9-15(23-22-13)18(25)24-8-6-14-16(21-11-20-14)17(24)12-5-3-7-19-10-12/h3,5,7,9-11,17H,2,4,6,8H2,1H3,(H,20,21)(H,22,23)
InChIKey:
PEDZZZLPMJRFIP-UHFFFAOYSA-N
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Cite this record
CBID:340135 http://www.chembase.cn/molecule-340135.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[5-(3-propyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
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IUPAC Traditional name
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3-[5-(5-propyl-2H-pyrazole-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
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Synonyms
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5-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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9.7523155
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.40723294
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LogD (pH = 7.4)
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0.89522934
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Log P
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0.90931815
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Molar Refractivity
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94.8578 cm3
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Polarizability
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35.324554 Å3
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Polar Surface Area
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90.56 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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-0.67
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LOG S
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-1.09
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Polar Surface Area
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90.56 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent